Liquid properties

Property	Unit	T (K)	Experiment	GAFF-ESP-2012	OPLS	CGenFF	COSMO-RS	kowwin	GAFF-ESP	XlogP3
ρ	g/l	298.15	937.01		929.2±0.12	965.3±0.12
			936.83
γ	0.001 N/m	298.15			24.1±0.42	41.1±0.92
ε0		298.15	38.94		14.6±0.42	33.6±1.12
			37.85
			38.94
αP	0.001/K	298.15	0.983		1.12±0.032	0.87±0.032
			0.936
κT	1/GPa	298.15	0.633		0.72±0.012	0.40±0.012
			0.657
ΔHvap	kJ/mol	298.15	50.233		43.40±0.022	61.98±0.022
			50.245
			48.964
log kOW		298.15	-0.778							-0.809
			-0.7710

Gas properties

Property	Unit	T (K)	Experiment	G2	G3	G4	CBS-QB3	W1BD	W1U	B3LYP/aug-cc-pVTZ	BS	CGenFF	GAFF-BCC-2018	GAFF-ESP-2018	AXpp	AXpg	AXps
E	kJ/mol	298.15				361.3311						348.6012
E-scaled	kJ/mol	298.15										359.6812
ΔHform	kJ/mol	0		-207.911	-202.111	-200.311	-204.811	-209.211
ΔHform	kJ/mol	298.15	-225.04	-237.011	-231.111	-228.711	-232.911	-237.311
			-212.01
			-228.05
ΔGform	kJ/mol	298.15	-88.54	-100.511	-94.611	-92.911	-98.611	-102.611
ΔSform	J/mol K	298.15	0.04	-457.711	-457.711	-455.411	-450.511	-451.811
S0	J/mol K	298.15	0.354	351.6511	351.6511	354.0311	358.8911	357.5611				432.8112
			351.581
S0-scaled	J/mol K	298.15										429.9512
ZPE	kJ/mol	298.15				341.211						328.112
ZPE-scaled	kJ/mol	298.15										339.612
CV	J/mol K	298.15	101.9±2.013	101.311	101.311	107.811	108.111	108.111				109.412
CV-scaled	J/mol K	298.15										106.612
αaniso	ų	298.15													1.8914	1.9014	1.8914
αxx	ų	298.15								10.0811					10.7514	10.7514	10.7414
αyy	ų	298.15								11.3111					9.9114	9.9214	9.9114
αzz	ų	298.15								7.3511					8.6114	8.6014	8.6014
μxx	D	298.15								1.9611					1.9414	1.9314	1.9314
μyy	D	298.15								-3.4011					-3.3814	-3.3714	-3.3714
μzz	D	298.15								11					14	14	14
θxx	Buckingham	298.15								1.1211					1.7114	1.7014	1.6914
θyy	Buckingham	298.15								-2.1111					-2.9714	-2.8414	-2.8214
θzz	Buckingham	298.15								0.7111					1.2614	1.1514	1.1314

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